trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide

C8H20B2F6N2O4-2 — CID 157397335

IUPACtrifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide
SMILESONCCCOC[B-](F)(F)F.ONC[13CH2]COC[B-](F)(F)F
InChIInChI=1S/2C4H10BF3NO2/c2*6-5(7,8)4-11-3-1-2-9-10/h2*9-10H,1-4H2/q2*-1/i1+1;
InChIKeyBMSNJLCKAVOIBU-YTBWXGASSA-N
MW344.86 g/mol
LogP1.52
Rot. Bonds12

About trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide

trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide (PubChem CID 157397335) has the molecular formula C8H20B2F6N2O4-2 and a molecular weight of 344.86 g/mol. Its IUPAC name is trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide
PubChem CID157397335
Molecular FormulaC8H20B2F6N2O4-2
Molecular Weight344.86 g/mol
Exact Mass345.16
IUPAC Nametrifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide
SMILESONCCCOC[B-](F)(F)F.ONC[13CH2]COC[B-](F)(F)F
InChIInChI=1S/2C4H10BF3NO2/c2*6-5(7,8)4-11-3-1-2-9-10/h2*9-10H,1-4H2/q2*-1/i1+1;
InChIKeyBMSNJLCKAVOIBU-YTBWXGASSA-N
XLogP1.52
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide?
The IUPAC name of trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide (CID 157397335) is trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide.
What is the SMILES notation for trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide?
The canonical SMILES for trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide is ONCCCOC[B-](F)(F)F.ONC[13CH2]COC[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide?
The InChIKey is BMSNJLCKAVOIBU-YTBWXGASSA-N. The full InChI is InChI=1S/2C4H10BF3NO2/c2*6-5(7,8)4-11-3-1-2-9-10/h2*9-10H,1-4H2/q2*-1/i1+1;.
What are the key properties of trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide?
trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide has a molecular weight of 344.86 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(hydroxyamino)propoxymethyl]boranuide;trifluoro-[3-(hydroxyamino)(213C)propoxymethyl]boranuide is sourced from PubChem (CID 157397335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).